(8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene

C22H34S — CID 71235760

IUPAC(8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene
SMILESCC1CCC2C3=C[C@@](C)(C4(C)C=CCCC4)CCC3SC2(C)C1
InChIInChI=1S/C22H34S/c1-16-8-9-18-17-15-21(3,20(2)11-6-5-7-12-20)13-10-19(17)23-22(18,4)14-16/h6,11,15-16,18-19H,5,7-10,12-14H2,1-4H3/t16?,18?,19?,20?,21-,22?/m0/s1
InChIKeyPMRLJOVRTYUBNZ-IIKOFUJUSA-N
MW330.58 g/mol
LogP6.77
Rot. Bonds1

About (8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene

(8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene (PubChem CID 71235760) has the molecular formula C22H34S and a molecular weight of 330.58 g/mol. Its IUPAC name is (8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene.

Molecular Properties

Compound Name(8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene
PubChem CID71235760
Molecular FormulaC22H34S
Molecular Weight330.58 g/mol
Exact Mass330.24
IUPAC Name(8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene
SMILESCC1CCC2C3=C[C@@](C)(C4(C)C=CCCC4)CCC3SC2(C)C1
InChIInChI=1S/C22H34S/c1-16-8-9-18-17-15-21(3,20(2)11-6-5-7-12-20)13-10-19(17)23-22(18,4)14-16/h6,11,15-16,18-19H,5,7-10,12-14H2,1-4H3/t16?,18?,19?,20?,21-,22?/m0/s1
InChIKeyPMRLJOVRTYUBNZ-IIKOFUJUSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.58
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene?
The IUPAC name of (8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene (CID 71235760) is (8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene.
What is the SMILES notation for (8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene?
The canonical SMILES for (8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene is CC1CCC2C3=C[C@@](C)(C4(C)C=CCCC4)CCC3SC2(C)C1.
What is the InChIKey of (8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene?
The InChIKey is PMRLJOVRTYUBNZ-IIKOFUJUSA-N. The full InChI is InChI=1S/C22H34S/c1-16-8-9-18-17-15-21(3,20(2)11-6-5-7-12-20)13-10-19(17)23-22(18,4)14-16/h6,11,15-16,18-19H,5,7-10,12-14H2,1-4H3/t16?,18?,19?,20?,21-,22?/m0/s1.
What are the key properties of (8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene?
(8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene has a molecular weight of 330.58 g/mol, XLogP of 6.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3,4a,8-trimethyl-8-(1-methylcyclohex-2-en-1-yl)-1,2,3,4,5a,6,7,9b-octahydrodibenzothiophene is sourced from PubChem (CID 71235760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).